3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(naphthalen-1-yl)-4H-1,2,4-triazole

• ChemBase编号: 589069
• 分子式: C17H14N4S
• 平均质量: 306.38486
• 单一同位素质量: 306.09391747
• SMILES: n1(c(nnc1)Cc1nc(cs1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1csc(n1)Cc1nncn1c1cccc2c1cccc2
• InChI: InChI=1S/C17H14N4S/c1-12-10-22-17(19-12)9-16-20-18-11-21(16)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,10-11H,9H2,1H3
• InChIKey: ZRMZIZBKHFRFNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(naphthalen-1-yl)-4H-1,2,4-triazole
• IUPAC传统名: 3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(naphthalen-1-yl)-1,2,4-triazole
• 别名: 3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(1-naphthyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8897457
• LogD (pH = 7.4): 2.8905377
• Log P: 2.8905478
• 摩尔折射率: 99.1125 cm^3
• 极化性: 34.942917 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.1
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3